MMsINC Database Search


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MMsINC code: MMs00122803

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

Oc1ccccc1CNc1cc2ncn(c2cc1)C

InChI:

InChI=1/C15H15N3O/c1-18-10-17-13-8-12(6-7-14(13)18)16-9-11-4-2-3-5-15(11)19/h2-8,10,16,19H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9079 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -2.901	SlogP: 3.5166	Reactive groups: 0

Topological Properties
Globularity: 0.0634061	Sterimol/B1: 2.74037	Sterimol/B2: 3.86568	Sterimol/B3: 3.9568
Sterimol/B4: 4.77687	Sterimol/L: 16.3986

Surface and Volume Properties
Accessible surface: 497.523	Positive charged surface: 337.116	Negative charged surface: 160.408	Volume: 252.375
Hydrophobic surface: 409.218	Hydrophilic surface: 88.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.